tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C15H20F3N3O4 — CID 155154954

IUPACtert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)NCCC(F)(F)F)c2C1
InChIInChI=1S/C15H20F3N3O4/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18/h4-8H2,1-3H3,(H,19,22)
InChIKeyAKEMHUOQWMGCDY-UHFFFAOYSA-N
MW363.34 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 155154954) has the molecular formula C15H20F3N3O4 and a molecular weight of 363.34 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID155154954
Molecular FormulaC15H20F3N3O4
Molecular Weight363.34 g/mol
Exact Mass363.14
IUPAC Nametert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2onc(C(=O)NCCC(F)(F)F)c2C1
InChIInChI=1S/C15H20F3N3O4/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18/h4-8H2,1-3H3,(H,19,22)
InChIKeyAKEMHUOQWMGCDY-UHFFFAOYSA-N
XLogP2.65
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 155154954) is tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2onc(C(=O)NCCC(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is AKEMHUOQWMGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O4/c1-14(2,3)24-13(23)21-7-4-10-9(8-21)11(20-25-10)12(22)19-6-5-15(16,17)18/h4-8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 363.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3,3-trifluoropropylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155154954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).